GENERAL INFO

Title: 000030818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -591.283027400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2493 4.4322 0.0010 4.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0984 -103.3037 -89.3320 -2.6193 -0.0054 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -591.283353412 Eh
Zero-point correction 0.241697 Eh
Thermal correction to Energy 0.253686 Eh
Thermal correction to Enthalpy 0.254630 Eh
Thermal correction to Gibbs Free Energy 0.203044 Eh
Sum of electronic and zero-point Energies -591.041656 Eh
Sum of electronic and thermal Energies -591.029667 Eh
Sum of electronic and thermal Enthalpies -591.028723 Eh
Sum of electronic and thermal Free Energies -591.080309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1274 3.3795 -0.0004 4.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7279 -97.9663 -89.3288 -2.2830 -0.0019 0.0070

Report data Creative Commons License
This HTML file Creative Commons License